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PUBCHEM-ZINC03615351

 MMsINC code: MMs03022922
Type: Neutral
Formula: C14H21N3
SMILES:   n1c2cc(ccc2n(c1)CCN(CC)CC)C
InChI:   InChI=1/C14H21N3/c1-4-16(5-2)8-9-17-11-15-13-10-12(3)6-7-14(13)17/h6-7,10-11H,4-5,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -2.72482  SlogP: 2.95292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578894  Sterimol/B1: 2.29322  Sterimol/B2: 2.79585  Sterimol/B3: 3.90444
  Sterimol/B4: 7.45266  Sterimol/L: 14.8571 
 
 Surface and Volume Properties
  Accessible surface: 487.137  Positive charged surface: 348.828  Negative charged surface: 138.308  Volume: 253.625
  Hydrophobic surface: 416.729  Hydrophilic surface: 70.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03022923
PUBCHEM-ZINC03615351